(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrrolidin-1-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrrolidine

C46H47BrCl2F4N8O6 — CID 161405233

IUPAC(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrrolidin-1-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrrolidine
SMILESC1CCNC1.C[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(Br)c3n21.C[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(N4CCCC4)c3n21
InChIInChI=1S/C23H23ClF2N4O3.C19H15BrClF2N3O3.C4H9N/c1-14-12-32-13-20-28-18-10-15(11-19(21(18)30(14)20)29-8-2-3-9-29)22(31)27-16-4-6-17(7-5-16)33-23(24,25)26;1-10-8-28-9-16-25-15-7-11(6-14(20)17(15)26(10)16)18(27)24-12-2-4-13(5-3-12)29-19(21,22)23;1-2-4-5-3-1/h4-7,10-11,14H,2-3,8-9,12-13H2,1H3,(H,27,31);2-7,10H,8-9H2,1H3,(H,24,27);5H,1-4H2/t14-;10-;/m11./s1
InChIKeyVUTDUKLKMYGEDS-NRQJTAIJSA-N
MW1034.73 g/mol
LogP10.83
Rot. Bonds9

About (4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrrolidin-1-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrrolidine

(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrrolidin-1-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrrolidine (PubChem CID 161405233) has the molecular formula C46H47BrCl2F4N8O6 and a molecular weight of 1034.73 g/mol. Its IUPAC name is (4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrrolidin-1-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrrolidine.

Molecular Properties

Compound Name(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrrolidin-1-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrrolidine
PubChem CID161405233
Molecular FormulaC46H47BrCl2F4N8O6
Molecular Weight1034.73 g/mol
Exact Mass1032.21
IUPAC Name(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrrolidin-1-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrrolidine
SMILESC1CCNC1.C[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(Br)c3n21.C[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(N4CCCC4)c3n21
InChIInChI=1S/C23H23ClF2N4O3.C19H15BrClF2N3O3.C4H9N/c1-14-12-32-13-20-28-18-10-15(11-19(21(18)30(14)20)29-8-2-3-9-29)22(31)27-16-4-6-17(7-5-16)33-23(24,25)26;1-10-8-28-9-16-25-15-7-11(6-14(20)17(15)26(10)16)18(27)24-12-2-4-13(5-3-12)29-19(21,22)23;1-2-4-5-3-1/h4-7,10-11,14H,2-3,8-9,12-13H2,1H3,(H,27,31);2-7,10H,8-9H2,1H3,(H,24,27);5H,1-4H2/t14-;10-;/m11./s1
InChIKeyVUTDUKLKMYGEDS-NRQJTAIJSA-N
XLogP10.83
TPSA146.03 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.73
LogP ≤ 510.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrrolidin-1-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrrolidin-1-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrrolidine?
The IUPAC name of (4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrrolidin-1-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrrolidine (CID 161405233) is (4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrrolidin-1-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrrolidine.
What is the SMILES notation for (4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrrolidin-1-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrrolidine?
The canonical SMILES for (4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrrolidin-1-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrrolidine is C1CCNC1.C[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(Br)c3n21.C[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(N4CCCC4)c3n21.
What is the InChIKey of (4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrrolidin-1-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrrolidine?
The InChIKey is VUTDUKLKMYGEDS-NRQJTAIJSA-N. The full InChI is InChI=1S/C23H23ClF2N4O3.C19H15BrClF2N3O3.C4H9N/c1-14-12-32-13-20-28-18-10-15(11-19(21(18)30(14)20)29-8-2-3-9-29)22(31)27-16-4-6-17(7-5-16)33-23(24,25)26;1-10-8-28-9-16-25-15-7-11(6-14(20)17(15)26(10)16)18(27)24-12-2-4-13(5-3-12)29-19(21,22)23;1-2-4-5-3-1/h4-7,10-11,14H,2-3,8-9,12-13H2,1H3,(H,27,31);2-7,10H,8-9H2,1H3,(H,24,27);5H,1-4H2/t14-;10-;/m11./s1.
What are the key properties of (4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrrolidin-1-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrrolidine?
(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrrolidin-1-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrrolidine has a molecular weight of 1034.73 g/mol, XLogP of 10.83, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyrrolidin-1-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrrolidine is sourced from PubChem (CID 161405233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).